Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Defining atom indices lists for large systems #296

Open
RagnarB83 opened this issue Mar 23, 2022 · 0 comments
Open

Defining atom indices lists for large systems #296

RagnarB83 opened this issue Mar 23, 2022 · 0 comments

Comments

@RagnarB83
Copy link
Owner

Need more convenient options for this:

  • Get list of all nonH atoms in system (get_nonH_atomindices is good )
  • Get list of all nonH atoms in protein only (for freezing protein heavy atoms)
  • Get list of solvent atoms

Probably requires reading forcefield information in OpenMM
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@RagnarB83